3',3'-dimethyl-8-methylsulfanyl-6-nitroso-1'-[[4-(4-phenylphenyl)phenyl]methyl]spiro[chromene-2,2'-indole]

C38H32N2O2S — CID 88884216

IUPAC3',3'-dimethyl-8-methylsulfanyl-6-nitroso-1'-[[4-(4-phenylphenyl)phenyl]methyl]spiro[chromene-2,2'-indole]
SMILESCSc1cc(N=O)cc2c1OC1(C=C2)N(Cc2ccc(-c3ccc(-c4ccccc4)cc3)cc2)c2ccccc2C1(C)C
InChIInChI=1S/C38H32N2O2S/c1-37(2)33-11-7-8-12-34(33)40(38(37)22-21-31-23-32(39-41)24-35(43-3)36(31)42-38)25-26-13-15-28(16-14-26)30-19-17-29(18-20-30)27-9-5-4-6-10-27/h4-24H,25H2,1-3H3
InChIKeyNCSQGCQMSBJPAA-UHFFFAOYSA-N
MW580.75 g/mol
LogP10.24
Rot. Bonds6

About 3',3'-dimethyl-8-methylsulfanyl-6-nitroso-1'-[[4-(4-phenylphenyl)phenyl]methyl]spiro[chromene-2,2'-indole]

3',3'-dimethyl-8-methylsulfanyl-6-nitroso-1'-[[4-(4-phenylphenyl)phenyl]methyl]spiro[chromene-2,2'-indole] (PubChem CID 88884216) has the molecular formula C38H32N2O2S and a molecular weight of 580.75 g/mol. Its IUPAC name is 3',3'-dimethyl-8-methylsulfanyl-6-nitroso-1'-[[4-(4-phenylphenyl)phenyl]methyl]spiro[chromene-2,2'-indole].

Molecular Properties

Compound Name3',3'-dimethyl-8-methylsulfanyl-6-nitroso-1'-[[4-(4-phenylphenyl)phenyl]methyl]spiro[chromene-2,2'-indole]
PubChem CID88884216
Molecular FormulaC38H32N2O2S
Molecular Weight580.75 g/mol
Exact Mass580.22
IUPAC Name3',3'-dimethyl-8-methylsulfanyl-6-nitroso-1'-[[4-(4-phenylphenyl)phenyl]methyl]spiro[chromene-2,2'-indole]
SMILESCSc1cc(N=O)cc2c1OC1(C=C2)N(Cc2ccc(-c3ccc(-c4ccccc4)cc3)cc2)c2ccccc2C1(C)C
InChIInChI=1S/C38H32N2O2S/c1-37(2)33-11-7-8-12-34(33)40(38(37)22-21-31-23-32(39-41)24-35(43-3)36(31)42-38)25-26-13-15-28(16-14-26)30-19-17-29(18-20-30)27-9-5-4-6-10-27/h4-24H,25H2,1-3H3
InChIKeyNCSQGCQMSBJPAA-UHFFFAOYSA-N
XLogP10.24
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.75
LogP ≤ 510.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3',3'-dimethyl-8-methylsulfanyl-6-nitroso-1'-[[4-(4-phenylphenyl)phenyl]methyl]spiro[chromene-2,2'-indole]?
The IUPAC name of 3',3'-dimethyl-8-methylsulfanyl-6-nitroso-1'-[[4-(4-phenylphenyl)phenyl]methyl]spiro[chromene-2,2'-indole] (CID 88884216) is 3',3'-dimethyl-8-methylsulfanyl-6-nitroso-1'-[[4-(4-phenylphenyl)phenyl]methyl]spiro[chromene-2,2'-indole].
What is the SMILES notation for 3',3'-dimethyl-8-methylsulfanyl-6-nitroso-1'-[[4-(4-phenylphenyl)phenyl]methyl]spiro[chromene-2,2'-indole]?
The canonical SMILES for 3',3'-dimethyl-8-methylsulfanyl-6-nitroso-1'-[[4-(4-phenylphenyl)phenyl]methyl]spiro[chromene-2,2'-indole] is CSc1cc(N=O)cc2c1OC1(C=C2)N(Cc2ccc(-c3ccc(-c4ccccc4)cc3)cc2)c2ccccc2C1(C)C.
What is the InChIKey of 3',3'-dimethyl-8-methylsulfanyl-6-nitroso-1'-[[4-(4-phenylphenyl)phenyl]methyl]spiro[chromene-2,2'-indole]?
The InChIKey is NCSQGCQMSBJPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N2O2S/c1-37(2)33-11-7-8-12-34(33)40(38(37)22-21-31-23-32(39-41)24-35(43-3)36(31)42-38)25-26-13-15-28(16-14-26)30-19-17-29(18-20-30)27-9-5-4-6-10-27/h4-24H,25H2,1-3H3.
What are the key properties of 3',3'-dimethyl-8-methylsulfanyl-6-nitroso-1'-[[4-(4-phenylphenyl)phenyl]methyl]spiro[chromene-2,2'-indole]?
3',3'-dimethyl-8-methylsulfanyl-6-nitroso-1'-[[4-(4-phenylphenyl)phenyl]methyl]spiro[chromene-2,2'-indole] has a molecular weight of 580.75 g/mol, XLogP of 10.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3',3'-dimethyl-8-methylsulfanyl-6-nitroso-1'-[[4-(4-phenylphenyl)phenyl]methyl]spiro[chromene-2,2'-indole] is sourced from PubChem (CID 88884216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).